Essentially, a conceptually correct picture of the structural diffusion of \(\rm OH^{-}\) (aq) and \(\rm H_3O^{+}\) (aq) ions
relies on a precise description of the HB network of water,
as well as the solvation structures of water ions.
Although the issues are well addressed by the PBE0-TS functional, [1]}
the computational cost is extremely high.
As abovementioned, the number of formed HBs between molecules stands as a major indicator
of hydrophobicity and hydrophilicity.
Generally dictated by electronic structures,
the HB network of water and ions is mainly determined
by the used XC functional. [2]}, [3]}, [4]}, [5]}, [6]}, [7]}, [8]}, [9]}, [10]}, [11]}, [12]}, [13]}, [14]}
Therefore, we validate the performance of the SCAN XC functional
in providing the frequency of the PT events and the relevant dynamic properties for the two ions,
and compare them to the PBE0-TS results.
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